2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine

C13H18BrN3 — CID 62367888

IUPAC2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
SMILESN/C(=N\Cc1cccc(Br)c1)NC1CCCC1
InChIInChI=1S/C13H18BrN3/c14-11-5-3-4-10(8-11)9-16-13(15)17-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9H2,(H3,15,16,17)
InChIKeyMEITWJMLUZYINO-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.80
Rot. Bonds3

About 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine

2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine (PubChem CID 62367888) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
PubChem CID62367888
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
SMILESN/C(=N\Cc1cccc(Br)c1)NC1CCCC1
InChIInChI=1S/C13H18BrN3/c14-11-5-3-4-10(8-11)9-16-13(15)17-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9H2,(H3,15,16,17)
InChIKeyMEITWJMLUZYINO-UHFFFAOYSA-N
XLogP2.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-(3-bromophenyl)-N-cyclopentylacetamide
CID 62605138
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine
CID 111435861
1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814480
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 167864379
1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine
CID 122098577

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine (CID 62367888) is 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine is N/C(=N\Cc1cccc(Br)c1)NC1CCCC1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine?
The InChIKey is MEITWJMLUZYINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c14-11-5-3-4-10(8-11)9-16-13(15)17-12-6-1-2-7-12/h3-5,8,12H,1-2,6-7,9H2,(H3,15,16,17).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine?
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine has a molecular weight of 296.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine is sourced from PubChem (CID 62367888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).